OEOverlay

class OEOverlay

Note

With the default settings, the OEOverlay optimizes both shape and color.

The OEOverlay defined an interface for overlap optimization between a reference object (a molecule, grid or a shape query) and a fit molecule conformers.

The OEOverlay class defines the following public methods:

Constructors

OEOverlay()
OEOverlay(const OEOverlayOptions&)
OEOverlay(const OEOverlay&)

Default and copy constructors.

operator=

OEOverlay &operator=(const OEOverlay &)

GetOverlayOptions

const OEOverlayOptions& GetOverlayOptions() const

Returns a reference to the OEOverlayOptions instance as currently set. This defines options to calculate overlay.

Overlay

OESystem::OEIterBase<OEBestOverlayResults> *Overlay(const OEChem::OEMCMolBase&)

Method optimizes the overlay between the reference object and the fit molecule conformers. The reference object must be set using the SetupRef method.

SetupRef

bool SetupRef(const OEChem::OEMolBase&)
bool SetupRef(const OESystem::OEScalarGrid&)
bool SetupRef(const OEShapeQuery&)

These method defines the interface for setting up the reference system for the OEOverlay instance with a molecule, grid or a shape query.